public override void TestInitiate_IAtomContainerSet_IAtomContainerSet()
{
IReactionProcess type = new RadicalSiteHrBetaReaction();
var setOfReactants = GetExampleReactants();
/* initiate */
var paramList = new List <IParameterReaction>();
var param = new SetReactionCenter();
param.IsSetParameter = false;
paramList.Add(param);
type.ParameterList = paramList;
var setOfReactions = type.Initiate(setOfReactants, null);
Assert.AreEqual(3, setOfReactions.Count);
Assert.AreEqual(1, setOfReactions[0].Products.Count);
IAtomContainer product = setOfReactions[0].Products[0];
IAtomContainer molecule2 = GetExpectedProducts()[0];
IQueryAtomContainer queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom));
}
public void TestMapping()
{
IReactionProcess type = new RadicalSiteHrBetaReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* automatic search of the center active */
var paramList = new List <IParameterReaction>();
var param = new SetReactionCenter();
param.IsSetParameter = false;
paramList.Add(param);
type.ParameterList = paramList;
/* initiate */
var setOfReactions = type.Initiate(setOfReactants, null);
IAtomContainer product = setOfReactions[0].Products[0];
Assert.AreEqual(19, setOfReactions[0].Mappings.Count);
IAtom mappedProductA1 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
molecule.Atoms[0]);
Assert.AreEqual(mappedProductA1, product.Atoms[0]);
IAtom mappedProductA2 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
molecule.Atoms[6]);
Assert.AreEqual(mappedProductA2, product.Atoms[6]);
IAtom mappedProductA3 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
molecule.Atoms[3]);
Assert.AreEqual(mappedProductA3, product.Atoms[3]);
}
public void TestCDKConstants_REACTIVE_CENTER()
{
IReactionProcess type = new RadicalSiteHrBetaReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* manually put the reactive center */
molecule.Atoms[3].IsReactiveCenter = true;
molecule.Atoms[0].IsReactiveCenter = true;
molecule.Atoms[6].IsReactiveCenter = true;
molecule.Bonds[5].IsReactiveCenter = true;
var paramList = new List <IParameterReaction>();
var param = new SetReactionCenter();
param.IsSetParameter = true;
paramList.Add(param);
type.ParameterList = paramList;
/* initiate */
var setOfReactions = type.Initiate(setOfReactants, null);
IAtomContainer reactant = setOfReactions[0].Reactants[0];
Assert.IsTrue(molecule.Atoms[6].IsReactiveCenter);
Assert.IsTrue(reactant.Atoms[6].IsReactiveCenter);
Assert.IsTrue(molecule.Atoms[0].IsReactiveCenter);
Assert.IsTrue(reactant.Atoms[0].IsReactiveCenter);
Assert.IsTrue(molecule.Atoms[3].IsReactiveCenter);
Assert.IsTrue(reactant.Atoms[3].IsReactiveCenter);
Assert.IsTrue(molecule.Bonds[5].IsReactiveCenter);
Assert.IsTrue(reactant.Bonds[5].IsReactiveCenter);
}
public void TestRadicalSiteHrBetaReaction()
{
IReactionProcess type = new RadicalSiteHrBetaReaction();
Assert.IsNotNull(type);
}